Pastore G, Santin R, Taraphder S, Colonna F
Dipartimento di Fisica Teorica, Università di Trieste, Strada Costiera 11, I-34100 Trieste, Italy.
J Chem Phys. 2005 May 8;122(18):181104. doi: 10.1063/1.1915347.
A new algorithm for solving integral equations of the theory of liquids at fixed pressure is introduced. Combining this technique with the Lee's star function approximation for the chemical potentials, we obtain an efficient method to investigate fluid-phase diagrams of binary mixtures. We have tested the capabilities of such technique to study symmetric and asymmetric phase diagrams in nonadditive hard spheres and Lennard-Jones mixtures. We find that the integral equation theories, although approximate, can provide a flexible tool to determine the fluid-phase diagrams whose accuracy is critically dependent on the quality of the closure and of the resulting chemical potentials.
介绍了一种用于求解固定压力下液体理论积分方程的新算法。将该技术与用于化学势的李星函数近似相结合，我们得到了一种研究二元混合物流体相图的有效方法。我们测试了该技术研究非加和硬球和 Lennard-Jones 混合物中对称和不对称相图的能力。我们发现，积分方程理论虽然是近似的，但可以提供一个灵活的工具来确定流体相图，其准确性关键取决于封闭项和所得化学势的质量。
